5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one

C29H32F2N4OS — CID 167647049

About 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one

5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (PubChem CID 167647049) has the molecular formula C29H32F2N4OS and a molecular weight of 522.67 g/mol. Its IUPAC name is 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
• PubChem CID: 167647049
• Molecular Formula: C29H32F2N4OS
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.23
• IUPAC Name: 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
• SMILES: O=C(CCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3cc([C@H]4CCCN4)ccc3F)cn12
• InChI: InChI=1S/C29H32F2N4OS/c30-21-10-14-34(15-11-21)13-2-1-5-27(36)20-7-9-26-28(17-20)37-29-33-25(18-35(26)29)22-16-19(6-8-23(22)31)24-4-3-12-32-24/h6-9,16-18,21,24,32H,1-5,10-15H2/t24-/m1/s1
• InChIKey: QAKMTXZALOQGHR-XMMPIXPASA-N
• XLogP: 6.57
• TPSA: 49.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

The IUPAC name of 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (CID 167647049) is 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one.

What is the SMILES notation for 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

The canonical SMILES for 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is O=C(CCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3cc([C@H]4CCCN4)ccc3F)cn12.

What is the InChIKey of 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

The InChIKey is QAKMTXZALOQGHR-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32F2N4OS/c30-21-10-14-34(15-11-21)13-2-1-5-27(36)20-7-9-26-28(17-20)37-29-33-25(18-35(26)29)22-16-19(6-8-23(22)31)24-4-3-12-32-24/h6-9,16-18,21,24,32H,1-5,10-15H2/t24-/m1/s1.

What are the key properties of 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one has a molecular weight of 522.67 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is sourced from PubChem (CID 167647049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).